4-methyl-3-(piperidin-3-ylmethylamino)benzonitrile

C14H19N3 — CID 80555575

IUPAC4-methyl-3-(piperidin-3-ylmethylamino)benzonitrile
SMILESCc1ccc(C#N)cc1NCC1CCCNC1
InChIInChI=1S/C14H19N3/c1-11-4-5-12(8-15)7-14(11)17-10-13-3-2-6-16-9-13/h4-5,7,13,16-17H,2-3,6,9-10H2,1H3
InChIKeyWGVQZOJLYKSHKB-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.28
Rot. Bonds3

About 4-methyl-3-(piperidin-3-ylmethylamino)benzonitrile

4-methyl-3-(piperidin-3-ylmethylamino)benzonitrile (PubChem CID 80555575) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 4-methyl-3-(piperidin-3-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(piperidin-3-ylmethylamino)benzonitrile
PubChem CID80555575
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name4-methyl-3-(piperidin-3-ylmethylamino)benzonitrile
SMILESCc1ccc(C#N)cc1NCC1CCCNC1
InChIInChI=1S/C14H19N3/c1-11-4-5-12(8-15)7-14(11)17-10-13-3-2-6-16-9-13/h4-5,7,13,16-17H,2-3,6,9-10H2,1H3
InChIKeyWGVQZOJLYKSHKB-UHFFFAOYSA-N
XLogP2.28
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-4-(piperidin-3-ylmethylamino)benzonitrile
CID 113460318
4-methyl-3-(piperidin-3-ylamino)benzonitrile
CID 62103565
3-[(4-tert-butylcyclohexyl)methylamino]-4-methylbenzonitrile
CID 104575046
5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 115208623
7-methyl-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115209510
(3S)-N-(5-cyano-2-methylphenyl)piperidine-3-carboxamide
CID 81139836
2,5-difluoro-4-methyl-N-(piperidin-3-ylmethyl)aniline
CID 103584964
5-cyano-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563212
3-methyl-4-(piperidin-3-ylmethoxymethyl)benzonitrile
CID 114484471
3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylbenzonitrile
CID 103276720
4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 62658328
2,6-difluoro-3-methyl-N-(piperidin-3-ylmethyl)aniline
CID 82818461

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(piperidin-3-ylmethylamino)benzonitrile?
The IUPAC name of 4-methyl-3-(piperidin-3-ylmethylamino)benzonitrile (CID 80555575) is 4-methyl-3-(piperidin-3-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-methyl-3-(piperidin-3-ylmethylamino)benzonitrile?
The canonical SMILES for 4-methyl-3-(piperidin-3-ylmethylamino)benzonitrile is Cc1ccc(C#N)cc1NCC1CCCNC1.
What is the InChIKey of 4-methyl-3-(piperidin-3-ylmethylamino)benzonitrile?
The InChIKey is WGVQZOJLYKSHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-11-4-5-12(8-15)7-14(11)17-10-13-3-2-6-16-9-13/h4-5,7,13,16-17H,2-3,6,9-10H2,1H3.
What are the key properties of 4-methyl-3-(piperidin-3-ylmethylamino)benzonitrile?
4-methyl-3-(piperidin-3-ylmethylamino)benzonitrile has a molecular weight of 229.33 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(piperidin-3-ylmethylamino)benzonitrile is sourced from PubChem (CID 80555575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).